PAW POTCAR AtomPAW VASP

使用Atompaw来创建VASP格式Hf的PAW赝势，并用MaterialsClode方案测试

Posted by Xiehua on March 19, 2026

VASP POTCAR version

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     72    Hf                353   0.675654572126E-04           9.64093548
     72    Hf_pv             353   0.675654572126E-04           9.64093548
     72    Hf_sv_GW          355   0.675654572126E-04          10.27812803
     72    Hf_sv             355   0.675654572126E-04          10.27812803

VASP bessel $V_{loc}$

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  72 Hf                          RCLOC = 2.212
  72 Hf_pv                       RCLOC = 2.212
  72 Hf_sv_GW                    RCLOC = 1.606

Materials Cloud测试赝势选择

Matetials Cloud测试试用的赝势

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  {
    "atomic_number": 72,
    "element": "Hf",
    "potcars": [
      {
        "title": "PAW_PBE Hf_sv_GW 16Jan2015",
        "all_attributes": {
          "title": "PAW_PBE Hf_sv_GW 16Jan2015",
          "symbol": "Hf_sv_GW",
          "element": "Hf",
          "full_name": "Hf_sv_GW",
          "functional": "PBE",
          "potential_set": "vasp",
          "_MODEL_VERSION": 1,
          "original_filename": "vasp/Hf_sv_GW/POTCAR"
        }
      }
    ]
  },

Materials Cloud $\Delta$ 图片

https://acwf-verification.materialscloud.org/ ![[Pasted image 20260318135546.png]] ![[Pasted image 20260318135605.png]]

$\Delta$ of simple cubic

$\Delta$ of BCC

$\Delta$ of diamond

$\Delta$ of FCC

1. Hf

0. VASP XX/POTCAR

0.VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw100 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   30.554 s (  0.51 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   30.815 s (  0.51 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   31.801 s (  0.53 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   31.382 s (  0.52 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   31.581 s (  0.53 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   31.737 s (  0.53 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   40.368 s (  0.67 min)
----------------------------------------
Max SCF steps in atompaw100 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        33.89883509    26.33357207    -0.03121433     3.9874270241e-09

delta: 7.29774492 
nu: 3.50765218
epsilon: 1.50057664
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6853
    Eigenvalue of VBM (eV):    2.0703
    Eigenvalue of CBM (eV):    1.3850
         Fermi Energy (eV):    1.7321
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw100 =======================

XX-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw113 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   30.182 s (  0.50 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   30.995 s (  0.52 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   30.442 s (  0.51 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   31.306 s (  0.52 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   31.345 s (  0.52 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   31.613 s (  0.53 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   40.713 s (  0.68 min)
----------------------------------------
Max SCF steps in atompaw113 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        33.88787773    26.39403945    -0.01555796     3.0576779724e-09

delta: 7.36936165 
nu: 3.53533459
epsilon: 1.50619854
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6845
    Eigenvalue of VBM (eV):    2.0411
    Eigenvalue of CBM (eV):    1.3566
         Fermi Energy (eV):    1.7028
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw113 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw112 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   42.731 s (  0.71 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   42.343 s (  0.71 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   43.256 s (  0.72 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   43.253 s (  0.72 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   43.345 s (  0.72 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   43.872 s (  0.73 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   52.460 s (  0.87 min)
----------------------------------------
Max SCF steps in atompaw112 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        33.88913318    26.39591936    -0.01440547     3.0830429940e-09

delta: 7.36182665 
nu: 3.53152877
epsilon: 1.50549205
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6845
    Eigenvalue of VBM (eV):    2.0411
    Eigenvalue of CBM (eV):    1.3566
         Fermi Energy (eV):    1.7028
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw112 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw111 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   42.854 s (  0.71 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   43.176 s (  0.72 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   43.218 s (  0.72 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   43.630 s (  0.73 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   43.062 s (  0.72 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   43.424 s (  0.72 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   51.856 s (  0.86 min)
----------------------------------------
Max SCF steps in atompaw111 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        33.88605540    26.37748121    -0.01792295     5.4614927096e-09

delta: 7.37890159 
nu: 3.54137684
epsilon: 1.50731926
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6845
    Eigenvalue of VBM (eV):    2.0410
    Eigenvalue of CBM (eV):    1.3565
         Fermi Energy (eV):    1.7027
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw111 =======================

XX-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

2. Hf_pv

0. VASP XX/POTCAR

0.VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw200 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   59.733 s (  1.00 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   60.381 s (  1.01 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   61.080 s (  1.02 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   61.340 s (  1.02 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   61.524 s (  1.03 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   62.313 s (  1.04 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   77.358 s (  1.29 min)
----------------------------------------
Max SCF steps in atompaw200 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.83764238    29.55800833    1.15361742     8.0889827909e-08

delta: 1.54088088 
nu: 0.68510183
epsilon: 0.43321468
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6919
    Eigenvalue of VBM (eV):    1.8886
    Eigenvalue of CBM (eV):    1.1967
         Fermi Energy (eV):    1.5466
 Band Indexes of VBM & CBM:   10   11
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw200 =======================

XX-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw213 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   60.469 s (  1.01 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   61.118 s (  1.02 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   60.627 s (  1.01 min)
STRU_1.00        max_SCF: 15    SCF_converged       time:   67.352 s (  1.12 min)
STRU_1.02        max_SCF: 15    SCF_converged       time:   68.367 s (  1.14 min)
STRU_1.04        max_SCF: 15    SCF_converged       time:   69.408 s (  1.16 min)
STRU_1.06        max_SCF: 15    SCF_converged       time:   86.350 s (  1.44 min)
----------------------------------------
Max SCF steps in atompaw213 : 15
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.80999839    29.57048830    1.13855448     9.9082329418e-08

delta: 1.71903734 
nu: 0.76444427
epsilon: 0.48065768
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6910
    Eigenvalue of VBM (eV):    1.8880
    Eigenvalue of CBM (eV):    1.1971
         Fermi Energy (eV):    1.5459
 Band Indexes of VBM & CBM:   10   11
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw213 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw212 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   74.995 s (  1.25 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   75.187 s (  1.25 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   75.537 s (  1.26 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   76.489 s (  1.27 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   76.532 s (  1.28 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   77.759 s (  1.30 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   93.742 s (  1.56 min)
----------------------------------------
Max SCF steps in atompaw212 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.81056553    29.56918634    1.13881883     9.9681173548e-08

delta: 1.71536867 
nu: 0.76282095
epsilon: 0.47969684
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6910
    Eigenvalue of VBM (eV):    1.8881
    Eigenvalue of CBM (eV):    1.1971
         Fermi Energy (eV):    1.5459
 Band Indexes of VBM & CBM:   10   11
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw212 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw211 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   75.341 s (  1.26 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   76.171 s (  1.27 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   76.402 s (  1.27 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   76.390 s (  1.27 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   76.451 s (  1.27 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   79.233 s (  1.32 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   94.388 s (  1.57 min)
----------------------------------------
Max SCF steps in atompaw211 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.80967472    29.56612454    1.15577882     8.4078302904e-08

delta: 1.71965933 
nu: 0.76526955
epsilon: 0.48085535
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6910
    Eigenvalue of VBM (eV):    1.8881
    Eigenvalue of CBM (eV):    1.1971
         Fermi Energy (eV):    1.5459
 Band Indexes of VBM & CBM:   10   11
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw211 =======================

XX-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

3. Hf_sv_GW

0. VASP Hf_sv_GW/POTCAR

0.VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw300 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 14    SCF_converged       time:   66.764 s (  1.11 min)
STRU_0.96        max_SCF: 14    SCF_converged       time:   67.555 s (  1.13 min)
STRU_0.98        max_SCF: 14    SCF_converged       time:   67.897 s (  1.13 min)
STRU_1.00        max_SCF: 14    SCF_converged       time:   68.274 s (  1.14 min)
STRU_1.02        max_SCF: 14    SCF_converged       time:   68.841 s (  1.15 min)
STRU_1.04        max_SCF: 14    SCF_converged       time:   69.093 s (  1.15 min)
STRU_1.06        max_SCF: 14    SCF_converged       time:   87.619 s (  1.46 min)
----------------------------------------
Max SCF steps in atompaw300 : 14
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.95491200    29.92906900    1.27474785     1.1696867743e-07

delta: 0.78276397 
nu: 0.35035713
epsilon: 0.22218467
BandGap测试结果
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3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6879
    Eigenvalue of VBM (eV):    4.3334
    Eigenvalue of CBM (eV):    3.6455
         Fermi Energy (eV):    3.9953
 Band Indexes of VBM & CBM:   12   13
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw300 =======================

XX-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw323 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 14    SCF_converged       time:   66.519 s (  1.11 min)
STRU_0.96        max_SCF: 14    SCF_converged       time:   67.147 s (  1.12 min)
STRU_0.98        max_SCF: 14    SCF_converged       time:   67.388 s (  1.12 min)
STRU_1.00        max_SCF: 14    SCF_converged       time:   67.901 s (  1.13 min)
STRU_1.02        max_SCF: 14    SCF_converged       time:   68.105 s (  1.14 min)
STRU_1.04        max_SCF: 14    SCF_converged       time:   69.097 s (  1.15 min)
STRU_1.06        max_SCF: 14    SCF_converged       time:   84.138 s (  1.40 min)
----------------------------------------
Max SCF steps in atompaw323 : 14
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.91476585    30.02424795    1.26174827     9.4761394851e-08

delta: 1.04329155 
nu: 0.46633634
epsilon: 0.29445388
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6876
    Eigenvalue of VBM (eV):    4.3054
    Eigenvalue of CBM (eV):    3.6177
         Fermi Energy (eV):    3.9649
 Band Indexes of VBM & CBM:   12   13
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw323 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw322 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   73.753 s (  1.23 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   76.952 s (  1.28 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   77.618 s (  1.29 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   74.987 s (  1.25 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   77.582 s (  1.29 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   76.347 s (  1.27 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   91.886 s (  1.53 min)
----------------------------------------
Max SCF steps in atompaw322 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.91531043    30.02481593    1.26203811     9.4975199773e-08

delta: 1.03977205 
nu: 0.46479824
epsilon: 0.29347902
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6876
    Eigenvalue of VBM (eV):    4.3053
    Eigenvalue of CBM (eV):    3.6177
         Fermi Energy (eV):    3.9649
 Band Indexes of VBM & CBM:   12   13
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw322 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw321 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   75.265 s (  1.25 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   75.901 s (  1.27 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   76.864 s (  1.28 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   76.962 s (  1.28 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   76.998 s (  1.28 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   77.000 s (  1.28 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   91.388 s (  1.52 min)
----------------------------------------
Max SCF steps in atompaw321 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        34.91647600    30.03461377    1.27199989     9.0226786233e-08

delta: 1.03161290 
nu: 0.46167642
epsilon: 0.29117035
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6876
    Eigenvalue of VBM (eV):    4.3054
    Eigenvalue of CBM (eV):    3.6177
         Fermi Energy (eV):    3.9649
 Band Indexes of VBM & CBM:   12   13
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw321 =======================

XX-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

4. Hf_hu

0. VASP XX/POTCAR

0.VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

Hf-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw413 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 14    SCF_converged       time:   75.392 s (  1.26 min)
STRU_0.96        max_SCF: 14    SCF_converged       time:   75.837 s (  1.26 min)
STRU_0.98        max_SCF: 14    SCF_converged       time:   76.405 s (  1.27 min)
STRU_1.00        max_SCF: 14    SCF_converged       time:   76.875 s (  1.28 min)
STRU_1.02        max_SCF: 14    SCF_converged       time:   77.418 s (  1.29 min)
STRU_1.04        max_SCF: 14    SCF_converged       time:   77.268 s (  1.29 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   92.835 s (  1.55 min)
----------------------------------------
Max SCF steps in atompaw413 : 14
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        35.11638285    29.74850044    0.93848285     1.7042359968e-05

delta: 0.22708530 
nu: 0.13568053
epsilon: 0.06493214
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6903
    Eigenvalue of VBM (eV):    1.1350
    Eigenvalue of CBM (eV):    0.4447
         Fermi Energy (eV):    0.7917
 Band Indexes of VBM & CBM:   10   11
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw413 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw412 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   74.221 s (  1.24 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   74.051 s (  1.23 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   74.752 s (  1.25 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   74.018 s (  1.23 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   75.296 s (  1.25 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   76.054 s (  1.27 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   95.079 s (  1.58 min)
----------------------------------------
Max SCF steps in atompaw412 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        35.11644088    29.74616486    0.93835202     1.7046907392e-05

delta: 0.22740379 
nu: 0.13581290
epsilon: 0.06503727
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6903
    Eigenvalue of VBM (eV):    1.1350
    Eigenvalue of CBM (eV):    0.4447
         Fermi Energy (eV):    0.7917
 Band Indexes of VBM & CBM:   10   11
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw412 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw411 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   73.997 s (  1.23 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   74.633 s (  1.24 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   73.964 s (  1.23 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   74.817 s (  1.25 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   74.707 s (  1.25 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   75.752 s (  1.26 min)
STRU_1.06        max_SCF: 13    SCF_converged       time:   96.248 s (  1.60 min)
----------------------------------------
Max SCF steps in atompaw411 : 13
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for Hf_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     35.07684320    29.69856300    1.27045601   
fitted        35.11359922    29.92979002    1.30881445     3.0072073194e-06

delta: 0.24583461 
nu: 0.11192799
epsilon: 0.06999709
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.6904
    Eigenvalue of VBM (eV):    1.1356
    Eigenvalue of CBM (eV):    0.4452
         Fermi Energy (eV):    0.7923
 Band Indexes of VBM & CBM:   10   11
  Kpt Indexes of VBM & CBM:  184  195
   Location of VBM (frac.):  0.310345  0.310345 -0.000000
   Location of CBM (frac.): -0.310345  0.310345  0.000000

=======END atompaw411 =======================

5. Hf_JTH

0. VASP XX/POTCAR

0.VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

XX-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

XX-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

CATALOG
    FEATURED TAGS
    LVCSH QUANTUM ESPRESSO Wannier Fortran QE VASP 激活秘钥 AtomPAW DFPT PAW POTCAR 安装 EPW Endnote X20 Visual Studio WSL phonon
    FRIENDS